(2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide

C33H31N3O2 — CID 1104709

IUPAC(2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H31N3O2/c1-22-17-18-23(2)29(19-22)35-32(37)30(20-26-21-34-28-16-10-9-15-27(26)28)36-33(38)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-19,21,30-31,34H,20H2,1-2H3,(H,35,37)(H,36,38)/t30-/m1/s1
InChIKeyNSWBDHJZGHQLNG-SSEXGKCCSA-N
MW501.63 g/mol
LogP6.28
Rot. Bonds8

About (2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide

(2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide (PubChem CID 1104709) has the molecular formula C33H31N3O2 and a molecular weight of 501.63 g/mol. Its IUPAC name is (2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide
PubChem CID1104709
Molecular FormulaC33H31N3O2
Molecular Weight501.63 g/mol
Exact Mass501.24
IUPAC Name(2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H31N3O2/c1-22-17-18-23(2)29(19-22)35-32(37)30(20-26-21-34-28-16-10-9-15-27(26)28)36-33(38)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-19,21,30-31,34H,20H2,1-2H3,(H,35,37)(H,36,38)/t30-/m1/s1
InChIKeyNSWBDHJZGHQLNG-SSEXGKCCSA-N
XLogP6.28
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)-N-(2-methylphenyl)propanamide
CID 3110636
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
phenyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126005197
phenyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 126005434
N-cyclohexyl-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide
CID 3110641
N-[1-(4-acetamido-2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 86945334
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-acetamido-N-(3,5-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 51163813
tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 2876044
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
2-acetamido-N-(4-acetamido-3-methylphenyl)-3-(1H-indol-3-yl)propanamide
CID 46421755
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 1078077

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide (CID 1104709) is (2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide is Cc1ccc(C)c(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide?
The InChIKey is NSWBDHJZGHQLNG-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H31N3O2/c1-22-17-18-23(2)29(19-22)35-32(37)30(20-26-21-34-28-16-10-9-15-27(26)28)36-33(38)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-19,21,30-31,34H,20H2,1-2H3,(H,35,37)(H,36,38)/t30-/m1/s1.
What are the key properties of (2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide?
(2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide has a molecular weight of 501.63 g/mol, XLogP of 6.28, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 1104709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).